PubChemLite - Eth 615 (C31H25FN2O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC(=N2)COC3=CC=C(C=C3)N(CC4=CC=C(C=C4)C(=O)O)CC5=CC(=CC=C5)F

InChI

InChI=1S/C31H25FN2O3/c32-26-6-3-4-23(18-26)20-34(19-22-8-10-25(11-9-22)31(35)36)28-14-16-29(17-15-28)37-21-27-13-12-24-5-1-2-7-30(24)33-27/h1-18H,19-21H2,(H,35,36)

InChIKey

KRCUWCAUDKTMPB-UHFFFAOYSA-N

Compound name

4-[[N-[(3-fluorophenyl)methyl]-4-(quinolin-2-ylmethoxy)anilino]methyl]benzoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	493.19218	221.5
[M+Na]+	515.17412	225.7
[M-H]-	491.17762	231.0
[M+NH4]+	510.21872	225.8
[M+K]+	531.14806	218.6
[M+H-H2O]+	475.18216	206.5
[M+HCOO]-	537.18310	238.5
[M+CH3COO]-	551.19875	227.6
[M+Na-2H]-	513.15957	223.0
[M]+	492.18435	221.4
[M]-	492.18545	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.19218

221.5

[M+Na]+

515.17412

225.7

[M-H]-

491.17762

231.0

[M+NH4]+

510.21872

225.8

[M+K]+

531.14806

218.6

[M+H-H2O]+

475.18216

206.5

[M+HCOO]-

537.18310

238.5

[M+CH3COO]-

551.19875

227.6

[M+Na-2H]-

513.15957

223.0

[M]+

492.18435

221.4

[M]-

492.18545

221.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Eth 615

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe